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4-Chloro-2-hydroxybenzaldehyde |
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ID: API-45702 CAS:2420-26-0 Supplier:APIchem SMILES:Clc1cc(O)c(cc1)C=O ChemMol.com FORMULA: C7H5ClO2
MASS: 156.5664
EXACT MASS: 155.9978071
INTERATOMIC DISTANCES
Cl 1 O 2 O 3 C 4 C 5 C 6
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Cl 1 0.0000
O 2 3.4641 0.0000
O 3 4.5826 3.0000 0.0000
C 4 3.0000 1.7321 1.7320 0.0000
C 5 2.6457 1.0001 2.6457 1.0000 0.0000
C 6 2.6457 2.6458 2.0000 1.0000 1.7320 0.0000
C 7 1.7320 1.7321 3.4641 1.7320 1.0000 2.0000
C 8 1.7320 3.0000 3.0000 1.7320 2.0000 1.0000
C 9 1.0000 2.6458 3.6055 2.0000 1.7320 1.7320
C 10 4.0000 2.0000 1.0000 1.0000 1.7320 1.7320
H 11 3.1408 3.1409 1.7733 1.4158 2.2901 0.6201
H 12 1.8397 1.8397 4.0130 2.2901 1.4158 2.6200
H 13 1.8397 3.6201 3.3533 2.2901 2.6200 1.4158
H 14 4.3433 1.7732 1.4158 1.4158 1.8397 2.2901
H 15 3.5192 0.6200 3.6200 2.2901 1.4158 3.1408
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0000 1.0000 0.0000
C 10 2.6457 2.6457 3.0000 0.0000
H 11 2.6200 1.4158 2.2901 1.8397 0.0000
H 12 0.6201 2.2901 1.4158 3.1408 3.2401 0.0000
H 13 2.2901 0.6201 1.4158 3.1408 1.6200 2.8060
H 14 2.8292 3.1408 3.3533 0.6201 2.4523 3.2380
H 15 1.8397 3.3533 2.8292 2.6200 3.6740 1.7320
H 13 H 14 H 15
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H 13 0.0000
H 14 3.6740 0.0000
H 15 3.9666 2.3715 0.0000
ATOMIC CHARGES
Cl 1 -0.0834225086
O 2 -0.5060295028
O 3 -0.2955760763
C 4 0.0556359790
C 5 0.1284167866
C 6 -0.0466460062
C 7 -0.0011580237
C 8 -0.0425057814
C 9 0.0444644116
C 10 0.1536924388
H 11 0.0625992997
H 12 0.0668781491
H 13 0.0632285098
H 14 0.1082605550
H 15 0.2921617695
BOND ANGLES
15 2 5 HO O3 Car 120.000
2 5 7 O3 Car Car 119.998
5 2 15 Car O3 HO 120.000
6 4 5 Car Car Car 119.999
4 5 7 Car Car Car 120.001
10 4 5 C2 Car Car 120.001
4 5 7 Car Car Car 120.001
5 4 6 Car Car Car 119.999
4 6 8 Car Car Car 120.001
4 6 11 Car Car HC 120.002
10 4 6 C2 Car Car 120.001
4 6 8 Car Car Car 120.001
4 6 11 Car Car HC 120.002
5 4 10 Car Car C2 120.001
4 10 14 Car C2 HC 119.997
6 4 10 Car Car C2 120.001
4 10 14 Car C2 HC 119.997
11 6 8 HC Car Car 119.997
6 8 9 Car Car Car 120.001
6 8 13 Car Car HC 119.997
8 6 11 Car Car HC 119.997
12 7 9 HC Car Car 120.002
9 7 12 Car Car HC 120.002
13 8 9 HC Car Car 120.002
9 8 13 Car Car HC 120.002
TORSION ANGLES
15 2 5 4 179.974
15 2 5 7 0.026
6 4 5 2 179.974
6 4 5 7 0.026
10 4 5 2 0.026
10 4 5 7 179.974
5 4 6 8 0.026
5 4 6 11 179.974
10 4 6 8 179.974
10 4 6 11 0.026
5 4 10 3 179.974
5 4 10 14 0.026
6 4 10 3 0.026
6 4 10 14 179.974
2 5 7 9 179.974
2 5 7 12 0.026
4 5 7 9 0.026
4 5 7 12 179.974
4 6 8 9 0.026
4 6 8 13 179.974
11 6 8 9 179.974
11 6 8 13 0.026
5 7 9 1 179.974
5 7 9 8 0.026
12 7 9 1 0.026
12 7 9 8 179.974
6 8 9 1 179.974
6 8 9 7 0.026
13 8 9 1 0.026
13 8 9 7 179.974
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